3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea

C27H28N4O4 — CID 130472825

IUPAC3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea
SMILESCC(NC(=O)N(C)C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIInChI=1S/C27H28N4O4/c1-17(29-27(32)31(2)3)19-9-11-23-24(13-19)35-26(30-23)20-10-12-25(28-15-20)34-22-6-4-5-21(14-22)33-16-18-7-8-18/h4-6,9-15,17-18H,7-8,16H2,1-3H3,(H,29,32)
InChIKeyOEQSRPUJHPZGKR-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.80
Rot. Bonds8

About 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea

3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea (PubChem CID 130472825) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea
PubChem CID130472825
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea
SMILESCC(NC(=O)N(C)C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIInChI=1S/C27H28N4O4/c1-17(29-27(32)31(2)3)19-9-11-23-24(13-19)35-26(30-23)20-10-12-25(28-15-20)34-22-6-4-5-21(14-22)33-16-18-7-8-18/h4-6,9-15,17-18H,7-8,16H2,1-3H3,(H,29,32)
InChIKeyOEQSRPUJHPZGKR-UHFFFAOYSA-N
XLogP5.80
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea (CID 130472825) is 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea is CC(NC(=O)N(C)C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1.
What is the InChIKey of 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea?
The InChIKey is OEQSRPUJHPZGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(29-27(32)31(2)3)19-9-11-23-24(13-19)35-26(30-23)20-10-12-25(28-15-20)34-22-6-4-5-21(14-22)33-16-18-7-8-18/h4-6,9-15,17-18H,7-8,16H2,1-3H3,(H,29,32).
What are the key properties of 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea?
3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea has a molecular weight of 472.55 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 130472825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).